4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 588312
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(C2CN(C(=O)C2)C(C)C)[nH]c1
• Canonical SMILES: CC(N1CC(CC1=O)c1[nH]cc(n1)c1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-13(2)25-12-16(10-19(25)27)21-22-11-18(23-21)20-14(3)24-26(15(20)4)17-8-6-5-7-9-17/h5-9,11,13,16H,10,12H2,1-4H3,(H,22,23)
• InChIKey: OGMBBFUBHTXVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• Synonyms: 4-[4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.460173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2495625
• LogD (pH = 7.4): 2.4439209
• Log P: 2.4471138
• Molar Refractivity: 106.0848 cm^3
• Polarizability: 42.09259 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -4.58
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4